First-principles study on the half-metallic properties of the VA group atoms adsorbed on WS2 monolayer

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成果类型：

期刊论文

作者：

Lei, Yong;Peng, Qiong;Zhou, Ying;Deng, Xiaohui;Deng, Jiao;...

通讯作者：

Peng, Q

作者机构：

[Lei, Yong] Hengyang Normal Univ, Nanyue Coll, Hengyang 421008, Peoples R China.

[Deng, Xiaohui; Peng, Qiong; Lei, Yong; Zhou, Ying] Hengyang Normal Univ, Inst Condensed Phys, Hengyang 421002, Peoples R China.

[Deng, Xiaohui; Peng, Qiong; Lei, Yong; Zhou, Ying] Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.

[Peng, Qiong] Natl Univ Def Technol, Dept Phys, Changsha 410073, Hunan, Peoples R China.

[Deng, Jiao] Hunan Inst Sci & Technol, Sch Phys & Elect Sci, Yueyang 414006, Hunan, Peoples R China.

通讯机构：

[Peng, Q ] H

Hengyang Normal Univ, Inst Condensed Phys, Hengyang 421002, Peoples R China.

Hengyang Normal Univ, Coll Phys & Elect Engn, Hengyang 421002, Peoples R China.

Natl Univ Def Technol, Dept Phys, Changsha 410073, Hunan, Peoples R China.

语种：

英文

关键词：

half-metal;first-principles calculation;single layer WS2;magnetic;spintronic

期刊：

Journal of Physics D: Applied Physics

ISSN：

0022-3727

年：

2023

卷：

期：

DOI：

10.1088/1361-6463/acdadc

基金类别：

Scientific Research Fund of Hunan Provincial Education Department [21B0637]; Innovation and Entrepreneurship Training Program for College Students in Hunan Province [NYD202004, s202012659004, cxcy2021062]

机构署名：

本校为第一且通讯机构

院系归属：

南岳学院

物理与电子工程学院

摘要：

Adsorption of atoms on the surface of two-dimensional (2D) materials is one of the most effective ways to induce magnetic properties. In this study, the atomic structure, electronic structure, magnetic properties, and strain effects of VA group atoms (N, P, As, Sb and Bi) adsorbed on a WS2 monolayer are systematically studied using a first-principles method. After calculating the adsorption energy, it was determined that all of the VA group atoms showed a preference for being directly adsorbed above the S atoms. Based on the analysis of the orbital projection density of states and charge trans...

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First-principles study on the half-metallic properties of the VA group atoms adsorbed on WS2 monolayer

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